N-(5-chloro-2-cyanophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide

C11H9ClN6OS — CID 5194616

IUPACN-(5-chloro-2-cyanophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C11H9ClN6OS/c1-18-11(15-16-17-18)20-6-10(19)14-9-4-8(12)3-2-7(9)5-13/h2-4H,6H2,1H3,(H,14,19)
InChIKeyKRWCBXBNYVDQCX-UHFFFAOYSA-N
MW308.75 g/mol
LogP1.47
Rot. Bonds4

About N-(5-chloro-2-cyanophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide

N-(5-chloro-2-cyanophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 5194616) has the molecular formula C11H9ClN6OS and a molecular weight of 308.75 g/mol. Its IUPAC name is N-(5-chloro-2-cyanophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(5-chloro-2-cyanophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID5194616
Molecular FormulaC11H9ClN6OS
Molecular Weight308.75 g/mol
Exact Mass308.02
IUPAC NameN-(5-chloro-2-cyanophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C11H9ClN6OS/c1-18-11(15-16-17-18)20-6-10(19)14-9-4-8(12)3-2-7(9)5-13/h2-4H,6H2,1H3,(H,14,19)
InChIKeyKRWCBXBNYVDQCX-UHFFFAOYSA-N
XLogP1.47
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.75
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-cyanophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(5-chloro-2-cyanophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 5194616) is N-(5-chloro-2-cyanophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(5-chloro-2-cyanophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(5-chloro-2-cyanophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide is Cn1nnnc1SCC(=O)Nc1cc(Cl)ccc1C#N.
What is the InChIKey of N-(5-chloro-2-cyanophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is KRWCBXBNYVDQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN6OS/c1-18-11(15-16-17-18)20-6-10(19)14-9-4-8(12)3-2-7(9)5-13/h2-4H,6H2,1H3,(H,14,19).
What are the key properties of N-(5-chloro-2-cyanophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-(5-chloro-2-cyanophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 308.75 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-cyanophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 5194616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).